N-(4-methylpentyl)-N'-propan-2-yl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine

C13H27F3N2 — CID 62555799

IUPACN-(4-methylpentyl)-N'-propan-2-yl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
SMILESCC(C)CCCNCCN(CC(F)(F)F)C(C)C
InChIInChI=1S/C13H27F3N2/c1-11(2)6-5-7-17-8-9-18(12(3)4)10-13(14,15)16/h11-12,17H,5-10H2,1-4H3
InChIKeyYTZGPPJMUCLZIC-UHFFFAOYSA-N
MW268.37 g/mol
LogP3.28
Rot. Bonds9

About N-(4-methylpentyl)-N'-propan-2-yl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine

N-(4-methylpentyl)-N'-propan-2-yl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine (PubChem CID 62555799) has the molecular formula C13H27F3N2 and a molecular weight of 268.37 g/mol. Its IUPAC name is N-(4-methylpentyl)-N'-propan-2-yl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-(4-methylpentyl)-N'-propan-2-yl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
PubChem CID62555799
Molecular FormulaC13H27F3N2
Molecular Weight268.37 g/mol
Exact Mass268.21
IUPAC NameN-(4-methylpentyl)-N'-propan-2-yl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
SMILESCC(C)CCCNCCN(CC(F)(F)F)C(C)C
InChIInChI=1S/C13H27F3N2/c1-11(2)6-5-7-17-8-9-18(12(3)4)10-13(14,15)16/h11-12,17H,5-10H2,1-4H3
InChIKeyYTZGPPJMUCLZIC-UHFFFAOYSA-N
XLogP3.28
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.37
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylpentyl)-N'-propan-2-yl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The IUPAC name of N-(4-methylpentyl)-N'-propan-2-yl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine (CID 62555799) is N-(4-methylpentyl)-N'-propan-2-yl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine.
What is the SMILES notation for N-(4-methylpentyl)-N'-propan-2-yl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The canonical SMILES for N-(4-methylpentyl)-N'-propan-2-yl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine is CC(C)CCCNCCN(CC(F)(F)F)C(C)C.
What is the InChIKey of N-(4-methylpentyl)-N'-propan-2-yl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The InChIKey is YTZGPPJMUCLZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27F3N2/c1-11(2)6-5-7-17-8-9-18(12(3)4)10-13(14,15)16/h11-12,17H,5-10H2,1-4H3.
What are the key properties of N-(4-methylpentyl)-N'-propan-2-yl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
N-(4-methylpentyl)-N'-propan-2-yl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine has a molecular weight of 268.37 g/mol, XLogP of 3.28, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylpentyl)-N'-propan-2-yl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine is sourced from PubChem (CID 62555799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).